Gaussian 09 GINC-KIMIK2027 CBGUSER 000245104 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 380.1301999999997 0 1 AuxInfo=1/0/N:24,18,17,25,22,14,13,23,16,12,11,19,20,15,10,8,9,7,21,6,1,4,5,2,3/E:(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,24.1,25.1/rA:38BrO1O1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s3;s1;s6;s7;s6;s8s9;s7;s8;s9;s10;s4s11;s12s15;s13;s14s17;s4;s19;s5s20;s20;s21;s22;s23s24;s6;s11;s12;s13;s14;s16;s17;s18;s19;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17090.inp" -scrdir="/scratch/" chk=000245104.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000245104 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 79 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 17 17 18 19 19 20 20 21 22 22 23 23 24 24 25 6 5 5 15 19 21 7 9 26 8 11 10 12 10 13 14 15 27 16 28 17 29 18 30 16 31 18 32 33 20 34 21 22 23 24 35 25 36 25 37 38 1.973 1.2194 1.2228 1.4306 1.2921 1.4786 1.5107 1.5092 1.1121 1.4301 1.3809 1.4701 1.3875 1.4304 1.3836 1.3863 1.4174 1.0914 1.4034 1.0884 1.4082 1.0887 1.4075 1.0871 1.4044 1.0906 1.3944 1.0893 1.0895 1.4882 1.107 1.4097 1.4025 1.4065 1.3967 1.0929 1.3932 1.0968 1.4007 1.0921 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 15 2 2 3 1 1 1 7 7 9 6 6 8 7 7 10 6 6 10 8 8 9 7 7 15 8 8 16 9 9 17 10 10 18 4 4 11 12 12 15 13 13 18 14 14 17 4 4 20 19 19 21 5 5 20 20 20 24 21 21 25 22 22 25 23 23 24 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 19 3 21 21 7 9 26 9 26 26 8 11 11 10 12 12 10 13 13 9 14 14 15 27 27 16 28 28 17 29 29 18 30 30 11 16 16 15 31 31 18 32 32 17 33 33 20 34 34 21 22 22 20 23 23 24 35 35 25 36 36 25 37 37 24 38 38 121.7689 124.3617 117.5701 118.0666 110.8479 111.0453 105.805 103.4554 112.8205 113.0041 109.8939 128.8415 121.2632 108.3586 120.4494 131.1913 109.9338 129.1605 120.904 108.3481 131.1857 120.466 117.7688 121.3951 120.8349 118.857 120.9311 120.2116 118.274 121.157 120.5655 118.3862 121.134 120.4797 121.7565 116.857 121.2567 120.4001 119.9759 119.6237 120.9473 119.1686 119.8838 121.0214 119.1818 119.7967 118.1406 127.3898 114.4652 121.0704 120.0529 118.8696 121.552 117.8358 120.6091 120.4248 119.245 120.3223 119.742 119.4184 120.8394 120.3904 119.7608 119.8482 119.9618 119.9315 120.1058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 19 19 15 15 2 2 3 3 1 1 9 9 26 26 1 1 7 7 26 26 6 6 11 11 6 6 8 8 7 7 12 12 7 7 10 10 6 6 13 13 6 6 10 10 8 8 9 9 7 7 27 27 8 8 28 28 9 9 29 29 10 10 30 30 4 4 11 11 13 13 32 32 4 4 34 34 19 19 22 22 19 19 21 21 5 5 20 20 20 20 35 35 21 21 36 36 22 22 37 37 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 15 15 19 19 21 21 21 21 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 11 16 20 34 20 23 20 23 8 11 8 11 8 11 10 13 10 13 10 13 10 12 10 12 15 27 15 27 9 14 9 14 16 28 16 28 8 14 8 14 17 29 17 29 18 30 18 30 4 16 4 16 15 31 15 31 18 32 18 32 17 33 17 33 12 31 12 31 14 33 14 33 21 22 21 22 5 23 5 23 24 35 24 35 25 36 25 36 25 37 25 37 24 38 24 38 23 38 23 38 -43.9951 140.0985 177.5166 -1.6735 176.5311 -2.8398 -3.9052 176.7239 -120.0561 60.3744 -0.9634 179.4671 121.4908 -58.0787 119.9366 -60.5365 0.9801 -179.493 -121.3518 58.1751 0.6125 -179.1119 -179.7797 0.4958 179.2294 -0.3858 -0.297 -179.9122 0.0263 -179.8336 179.7106 -0.1493 -0.06 179.7292 -179.7124 0.0767 -0.6558 179.2219 179.7718 -0.3506 -179.1212 1.5467 0.3605 -178.9717 179.9709 -0.1015 0.1252 -179.9472 -176.0504 -0.3229 3.5671 179.2946 -0.5526 179.2244 179.6567 -0.5663 -0.1611 -179.9705 179.1751 -0.6343 0.0734 179.9597 -179.8546 0.0316 176.6877 -3.09 0.7595 -179.0182 -0.0574 -179.9429 179.7507 -0.1349 -124.3508 56.6267 54.9422 -124.0803 1.7832 -178.8632 -179.183 0.1706 178.6848 -2.337 -0.3592 178.6191 179.6342 -0.2086 0.2571 -179.5857 0.1222 179.8497 -178.845 0.8825 -0.4976 179.847 179.3429 -0.3125 0.3119 179.9667 -179.4154 0.2393 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 218 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15400 NPrTT= 79552 LenC2= 12314 LenP2D= 38845. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 277 RedAO= T EigKep= 3.17D-04 NBF= 277 NBsUse= 277 1.00D-06 EigRej= -1.00D+00 NBFU= 277 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00484 0.00836 0.01275 0.01344 0.01519 0.01563 0.01572 0.01703 0.01790 0.01837 0.01883 0.01913 0.02010 0.02040 0.02041 0.02068 0.02081 0.02084 0.02093 0.02105 0.02112 0.02116 0.02128 0.02138 0.02148 0.02158 0.02169 0.02189 0.02193 0.03195 0.04282 0.04557 0.07290 0.09348 0.09567 0.13842 0.14005 0.15693 0.15931 0.15971 0.15998 0.15999 0.16000 0.16000 0.16001 0.16003 0.16008 0.16148 0.16323 0.21769 0.21998 0.22068 0.22360 0.22466 0.22637 0.23177 0.23692 0.24122 0.24513 0.24647 0.24749 0.24966 0.25049 0.25114 0.25598 0.28658 0.30512 0.30632 0.32348 0.32854 0.32936 0.34088 0.34491 0.34580 0.34665 0.34739 0.34743 0.34826 0.34876 0.34905 0.34971 0.35006 0.35154 0.35935 0.36270 0.38689 0.39346 0.40911 0.41291 0.41592 0.43203 0.43322 0.43449 0.44243 0.44942 0.45401 0.45688 0.45810 0.46596 0.46707 0.46919 0.48046 0.49003 0.62339 0.68568 0.74278 0.95304 RFO step: Lambda=-4.99231661D-08. 1 2 0.00091581 0.00000039 0.00000028 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3.92251 2.44091 2.44657 2.67860 2.48276 2.80977 2.86296 2.85987 2.08033 2.70402 2.64182 2.78778 2.66711 2.70165 2.65321 2.66566 2.70356 2.07065 2.66367 2.06931 2.67894 2.06980 2.67501 2.07020 2.69472 2.06814 2.67869 2.06976 2.07036 2.79696 2.07937 2.70205 2.69419 2.67375 2.65570 2.06723 2.65699 2.06518 2.67940 2.06936 2.06822 2.12411 2.15052 2.05582 2.07658 1.94002 1.94338 1.75717 1.81635 2.00410 2.00725 1.90744 2.25408 2.12141 1.89615 2.09255 2.29387 1.91021 2.26161 2.11125 1.89463 2.28873 2.09969 2.07211 2.10280 2.10824 2.07489 2.11262 2.09555 2.07072 2.10786 2.10441 2.07157 2.11247 2.09914 2.16805 2.02835 2.08604 2.11883 2.11380 2.05053 2.10433 2.09057 2.08828 2.10880 2.08881 2.08558 2.08614 2.14734 2.04924 2.18162 2.06657 2.03365 2.13741 2.01557 2.12993 2.12766 2.03446 2.12104 2.09050 2.07033 2.12231 2.09757 2.09082 2.09477 2.08675 2.09208 2.10434 -0.45265 2.73082 3.11563 -0.05924 -2.79750 0.36882 0.36784 -2.74902 -2.09573 1.07036 -0.00205 -3.11915 2.20740 -0.90970 2.09344 -1.06472 0.00204 3.12706 -2.20543 0.91959 0.00135 -3.10683 3.12065 0.01247 3.11674 -0.01565 0.00228 -3.13011 -0.00003 -3.12383 3.10293 -0.02087 -0.00204 3.12281 -3.10141 0.02345 -0.00131 3.12476 -3.12801 -0.00194 -3.12181 0.04067 0.00156 -3.11914 3.12439 -0.01477 0.00234 -3.13683 -3.12533 -0.02690 0.00703 3.10545 -0.02313 3.12643 3.13503 0.00141 -0.00166 -3.13909 3.11908 -0.01835 -0.00246 3.13817 3.13673 -0.00583 3.13977 -0.00951 0.03797 -3.11131 0.00215 -3.13848 3.13959 -0.00104 -3.02279 0.17646 0.15022 -2.93371 0.10428 -3.06365 -3.09399 0.02126 3.08773 -0.04644 -0.00108 -3.13525 3.09210 -0.03891 -0.02488 3.12730 -0.01538 3.13478 3.11842 -0.01460 0.00762 -3.12852 3.13831 0.00216 0.01204 -3.13504 -3.13814 -0.00203 -0.00004 0.00004 0.00001 -0.00001 0.00002 0.00003 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00003 0.00000 0.00000 0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00004 0.00000 -0.00004 0.00003 -0.00004 0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00026 0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00002 0.00003 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 0.00006 -0.00001 0.00007 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00016 -0.00006 0.00007 -0.00001 0.00015 0.00015 0.00007 -0.00001 -0.00018 -0.00017 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00006 -0.00005 0.00002 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0.00030 0.00010 0.00030 0.00010 -0.00012 -0.00005 -0.00013 -0.00005 -0.00017 -0.00009 0.00001 0.00009 0.00004 0.00001 -0.00004 -0.00007 -0.00010 -0.00005 -0.00018 -0.00013 0.00007 0.00002 0.00011 0.00006 -0.00033 0.00003 0.00000 0.00001 0.00004 0.00006 0.00007 0.00006 0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00008 -0.00002 -0.00001 0.00001 0.00003 -0.00005 0.00003 -0.00004 0.00002 0.00007 -0.00001 0.00000 0.00015 -0.00005 0.00009 -0.00004 0.00010 0.00013 0.00014 -0.00004 -0.00015 -0.00016 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00004 -0.00004 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00011 -0.00005 -0.00005 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00005 -0.00001 -0.00004 -0.00007 0.00006 0.00000 0.00008 -0.00001 -0.00007 0.00007 -0.00019 0.00011 0.00008 -0.00007 -0.00001 -0.00006 0.00001 0.00005 -0.00002 -0.00004 0.00006 -0.00014 -0.00036 -0.00028 -0.00013 0.00053 0.00040 0.00047 0.00034 -0.00031 -0.00030 -0.00013 -0.00013 -0.00046 -0.00046 0.00031 0.00024 0.00015 0.00009 0.00048 0.00041 0.00007 0.00002 0.00006 0.00002 -0.00004 -0.00013 -0.00004 -0.00013 0.00003 -0.00001 0.00008 0.00004 -0.00001 0.00006 -0.00007 0.00000 -0.00012 -0.00008 -0.00006 -0.00002 0.00005 0.00006 -0.00002 -0.00002 0.00009 0.00004 0.00004 0.00000 -0.00017 0.00005 -0.00008 0.00014 0.00003 0.00007 -0.00004 0.00001 0.00005 0.00003 0.00004 0.00003 -0.00002 -0.00004 0.00003 0.00000 0.00016 0.00012 -0.00005 -0.00009 -0.00003 0.00000 -0.00001 0.00002 -0.00090 -0.00066 -0.00104 -0.00081 0.00008 0.00022 -0.00015 -0.00001 -0.00012 -0.00013 0.00010 0.00009 0.00007 0.00004 -0.00006 -0.00010 -0.00011 -0.00006 -0.00010 -0.00004 0.00005 -0.00002 0.00009 0.00002 0.00003 0.00010 -0.00003 0.00004 -0.00059 0.00004 0.00002 0.00000 0.00006 0.00003 0.00009 0.00009 0.00004 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00005 -0.00002 0.00006 0.00000 0.00010 -0.00005 0.00002 -0.00007 0.00002 0.00006 0.00000 0.00000 -0.00001 -0.00011 0.00015 -0.00005 0.00025 0.00028 0.00022 -0.00005 -0.00032 -0.00032 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00002 0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00003 -0.00003 0.00006 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00007 -0.00002 -0.00003 -0.00003 -0.00001 0.00002 0.00024 -0.00003 -0.00020 0.00013 -0.00020 0.00007 0.00019 -0.00016 -0.00003 -0.00010 0.00001 0.00009 -0.00004 -0.00004 0.00008 -0.00068 -0.00079 -0.00043 0.00006 -0.00063 -0.00057 -0.00059 -0.00053 -0.00079 -0.00075 -0.00036 -0.00032 -0.00103 -0.00099 0.00077 0.00069 0.00037 0.00028 0.00104 0.00095 0.00022 0.00013 0.00019 0.00010 -0.00015 -0.00023 -0.00011 -0.00019 0.00001 -0.00009 0.00012 0.00001 -0.00001 0.00002 -0.00013 -0.00010 -0.00024 -0.00015 -0.00017 -0.00007 0.00012 0.00011 0.00002 0.00001 0.00018 0.00012 0.00006 0.00001 -0.00008 0.00003 0.00001 0.00012 -0.00007 0.00002 -0.00009 0.00000 0.00003 0.00002 0.00004 0.00003 -0.00001 -0.00004 0.00005 0.00002 0.00016 0.00007 0.00006 -0.00003 -0.00004 -0.00001 -0.00003 0.00000 -0.00020 0.00003 -0.00066 -0.00043 0.00037 0.00031 0.00015 0.00009 -0.00024 -0.00017 -0.00003 0.00004 -0.00011 -0.00006 -0.00005 0.00000 -0.00007 -0.00004 -0.00014 -0.00011 -0.00004 -0.00006 -0.00009 -0.00012 0.00010 0.00012 0.00008 0.00010 3.92192 2.44095 2.44659 2.67860 2.48282 2.80980 2.86305 2.85996 2.08037 2.70401 2.64180 2.78776 2.66712 2.70164 2.65321 2.66567 2.70359 2.07066 2.66367 2.06932 2.67893 2.06981 2.67500 2.07021 2.69471 2.06813 2.67871 2.06977 2.07036 2.79691 2.07935 2.70211 2.69419 2.67385 2.65564 2.06725 2.65692 2.06520 2.67946 2.06936 2.06822 2.12410 2.15042 2.05598 2.07653 1.94027 1.94366 1.75738 1.81629 2.00377 2.00693 1.90745 2.25410 2.12138 1.89616 2.09257 2.29385 1.91022 2.26160 2.11125 1.89465 2.28871 2.09970 2.07213 2.10282 2.10820 2.07491 2.11261 2.09554 2.07073 2.10785 2.10441 2.07157 2.11247 2.09914 2.16803 2.02837 2.08604 2.11880 2.11377 2.05059 2.10434 2.09056 2.08828 2.10879 2.08881 2.08558 2.08621 2.14732 2.04921 2.18160 2.06657 2.03367 2.13764 2.01554 2.12973 2.12779 2.03426 2.12111 2.09068 2.07017 2.12228 2.09747 2.09083 2.09486 2.08671 2.09204 2.10442 -0.45333 2.73003 3.11520 -0.05918 -2.79813 0.36825 0.36725 -2.74955 -2.09652 1.06961 -0.00241 -3.11947 2.20637 -0.91069 2.09422 -1.06403 0.00241 3.12734 -2.20439 0.92054 0.00157 -3.10670 3.12084 0.01257 3.11659 -0.01589 0.00217 -3.13031 -0.00001 -3.12392 3.10305 -0.02086 -0.00205 3.12283 -3.10153 0.02335 -0.00155 3.12461 -3.12817 -0.00201 -3.12169 0.04078 0.00158 -3.11913 3.12457 -0.01465 0.00240 -3.13683 -3.12540 -0.02687 0.00704 3.10557 -0.02320 3.12645 3.13494 0.00140 -0.00163 -3.13907 3.11913 -0.01832 -0.00247 3.13813 3.13678 -0.00581 3.13993 -0.00944 0.03802 -3.11134 0.00211 -3.13849 3.13956 -0.00104 -3.02300 0.17648 0.14956 -2.93414 0.10465 -3.06334 -3.09385 0.02135 3.08749 -0.04661 -0.00111 -3.13522 3.09200 -0.03897 -0.02493 3.12729 -0.01545 3.13474 3.11828 -0.01471 0.00758 -3.12859 3.13822 0.00205 0.01214 -3.13491 -3.13806 -0.00193 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000010 0.006038 0.000916 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.233608e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 17 17 18 19 19 20 20 21 22 22 23 23 24 24 25 6 5 5 15 19 21 7 9 26 8 11 10 12 10 13 14 15 27 16 28 17 29 18 30 16 31 18 32 33 20 34 21 22 23 24 35 25 36 25 37 38 2.0757 1.2917 1.2947 1.4175 1.3138 1.4869 1.515 1.5134 1.1009 1.4309 1.398 1.4752 1.4114 1.4297 1.404 1.4106 1.4307 1.0957 1.4096 1.095 1.4176 1.0953 1.4156 1.0955 1.426 1.0944 1.4175 1.0953 1.0956 1.4801 1.1004 1.4299 1.4257 1.4149 1.4053 1.0939 1.406 1.0928 1.4179 1.0951 1.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 15 2 2 3 1 1 1 7 7 9 6 6 8 7 7 10 6 6 10 8 8 9 7 7 15 8 8 16 9 9 17 10 10 18 4 4 11 12 12 15 13 13 18 14 14 17 4 4 20 19 19 21 5 5 20 20 20 24 21 21 25 22 22 25 23 23 24 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 19 3 21 21 7 9 26 9 26 26 8 11 11 10 12 12 10 13 13 9 14 14 15 27 27 16 28 28 17 29 29 18 30 30 11 16 16 15 31 31 18 32 32 17 33 33 20 34 34 21 22 22 20 23 23 24 35 35 25 36 36 25 37 37 24 38 38 121.7025 123.2159 117.7899 118.9793 111.1549 111.3475 100.6782 104.069 114.8262 115.0072 109.2882 129.1493 121.5477 108.6412 119.8945 131.4293 109.4472 129.5805 120.9657 108.5543 131.1348 120.3034 118.7231 120.4814 120.7934 118.8824 121.0443 120.0663 118.6437 120.7715 120.5738 118.6924 121.0356 120.2718 124.2204 116.2158 119.521 121.3998 121.112 117.4868 120.5694 119.7807 119.6494 120.8251 119.68 119.4948 119.5271 123.0338 117.4131 124.9978 118.4059 116.5196 122.4645 115.4838 122.0359 121.9061 116.5658 121.5266 119.7767 118.6212 121.5993 120.1817 119.7951 120.0213 119.562 119.8674 120.5699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 19 19 15 15 2 2 3 3 1 1 9 9 26 26 1 1 7 7 26 26 6 6 11 11 6 6 8 8 7 7 12 12 7 7 10 10 6 6 13 13 6 6 10 10 8 8 9 9 7 7 27 27 8 8 28 28 9 9 29 29 10 10 30 30 4 4 11 11 13 13 32 32 4 4 34 34 19 19 22 22 19 19 21 21 5 5 20 20 20 20 35 35 21 21 36 36 22 22 37 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 15 15 19 19 21 21 21 21 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 11 16 20 34 20 23 20 23 8 11 8 11 8 11 10 13 10 13 10 13 10 12 10 12 15 27 15 27 9 14 9 14 16 28 16 28 8 14 8 14 17 29 17 29 18 30 18 30 4 16 4 16 15 31 15 31 18 32 18 32 17 33 17 33 12 31 12 31 14 33 14 33 21 22 21 22 5 23 5 23 24 35 24 35 25 36 25 36 25 37 25 37 24 38 24 38 23 38 23 -25.9349 156.4642 178.5125 -3.394 -160.2852 21.1318 21.0757 -157.5073 -120.0765 61.3269 -0.1177 -178.7143 126.4745 -52.122 119.9455 -61.004 0.117 179.1675 -126.3618 52.6887 0.0773 -178.0084 178.8002 0.7145 178.5759 -0.8967 0.1304 -179.3423 -0.0015 -178.9821 177.7849 -1.1957 -0.1171 178.9238 -177.6976 1.3433 -0.0751 179.0357 -179.2217 -0.1109 -178.8668 2.3303 0.0891 -178.7138 179.0146 -0.8465 0.134 -179.7272 -179.068 -1.5415 0.403 177.9294 -1.3252 179.1312 179.6243 0.0807 -0.095 -179.8568 178.7103 -1.0514 -0.141 179.804 179.7212 -0.3338 179.8957 -0.5448 2.1754 -178.2651 0.1232 -179.8219 179.8853 -0.0598 -173.1933 10.1102 8.6071 -168.0894 5.9746 -175.5343 -177.2727 1.2184 176.9139 -2.6608 -0.0621 -179.6368 177.1644 -2.2294 -1.4253 179.1809 -0.8813 179.6097 178.6725 -0.8366 0.4369 -179.2513 179.8121 0.124 0.6898 -179.6243 -179.8023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.1301999999997 AuxInfo=1/0/N:24,18,17,25,22,14,13,23,16,12,11,19,20,15,10,8,9,7,21,6,1,4,5,2,3/E:(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,24.1,25.1/rA:38BrO1O1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s3;s1;s6;s7;s6;s8s9;s7;s8;s9;s10;s4s11;s12s15;s13;s14s17;s4;s19;s5s20;s20;s21;s22;s23s24;s6;s11;s12;s13;s14;s16;s17;s18;s19;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.636168 0.000000 5.626991 2.159945 0.000000 5.778619 5.109135 3.442687 0.000000 6.842111 1.219407 1.222794 3.927029 0.000000 1.973048 7.754065 5.698999 5.088310 6.881394 0.000000 2.880408 7.168899 5.062459 3.722267 6.157575 1.510708 0.000000 3.870355 8.349044 6.260740 4.211122 7.275617 2.407880 1.430135 0.000000 2.882576 9.220191 7.145601 6.077141 8.308953 1.509201 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2.815917 3.821516 7.850771 6.548139 7.046800 8.931001 8.511875 5.226545 6.362764 10.318034 9.594333 4.229536 4.961097 11.225040 10.900271 2.496190 1.425703 2.428496 0.000000 9.155688 2.737293 3.605711 4.902950 2.454175 9.159400 8.141214 8.984194 10.472682 10.369823 6.749908 8.605408 11.777574 11.606523 6.215310 7.282270 12.879025 12.799402 3.871032 2.488518 1.414887 2.818130 0.000000 9.661837 4.990081 5.079943 4.220825 4.291709 9.229273 7.947052 8.446554 10.331566 9.913593 6.613513 7.722935 11.715740 10.980855 5.633849 6.314979 12.629647 12.296053 3.804156 2.474975 2.808234 1.405334 2.440159 0.000000 10.026029 4.137882 4.800612 5.095030 3.760475 9.821807 8.660317 9.329233 11.040035 10.770573 7.278853 8.751070 12.393064 11.921282 6.497958 7.363281 13.404071 13.188100 4.348972 2.871790 2.440229 2.447215 1.406021 1.417876 0.000000 2.523344 8.389842 6.160167 5.451741 7.364701 1.100864 2.215331 3.229339 2.216027 3.230040 3.003695 4.489693 3.018873 4.496830 4.338480 4.915488 4.338803 4.930007 5.726190 7.104537 7.804800 8.044016 9.194391 9.385186 9.907780 0.000000 3.446806 5.728367 3.541852 2.798311 4.589165 2.919474 2.170046 3.461928 4.300617 4.528367 1.095743 3.961630 5.553011 5.914964 2.202848 3.466870 6.726985 6.875577 2.757602 4.131625 4.856009 5.167870 6.255064 6.488648 6.958514 3.005355 0.000000 6.026612 9.939163 8.114870 4.589473 8.741291 4.589559 3.460984 2.187485 4.286834 2.957101 3.960954 1.095031 5.420598 3.182259 3.461574 2.175437 5.534170 4.591013 5.753832 6.971438 8.293577 7.053644 9.443665 8.362562 9.476958 5.364932 5.056543 0.000000 3.454178 11.045769 8.919542 8.052986 10.114657 2.937618 4.317343 4.535183 2.178179 3.461949 5.562311 5.922302 1.095290 3.959004 6.750902 6.881496 2.188360 3.456415 8.439795 9.886071 10.614178 10.786619 12.024954 12.166481 12.741695 3.040632 5.797204 6.410449 0.000000 6.018718 11.822423 9.831047 6.878260 10.665744 4.589312 4.284348 2.950952 3.463310 2.187095 5.417715 3.179367 3.959323 1.095501 5.542296 4.582131 3.455239 2.183433 7.897730 9.258759 10.476900 9.541469 11.735514 10.895986 11.927820 5.371339 6.403640 2.672392 5.054474 0.000000 6.573313 8.111875 6.553537 2.574915 6.907123 5.396565 3.899050 3.432082 5.774707 4.795416 3.443461 2.186038 7.124460 5.489231 2.161422 1.094410 7.601167 6.894761 3.835425 4.774275 6.174610 4.620156 7.177054 5.878855 7.054507 5.990379 4.351764 2.523682 7.937609 5.163838 0.000000 5.586225 13.182445 11.055633 9.481304 12.181781 4.804076 5.790353 5.366788 3.421425 3.914426 7.178518 6.511413 2.179839 3.450416 8.078847 7.772034 1.095272 2.178304 10.116225 11.588507 12.496018 12.295109 13.891325 13.699256 14.450359 5.144798 7.697596 6.585421 2.518824 4.352183 8.692585 0.000000 6.567020 13.504646 11.425636 9.007519 12.405785 5.402192 5.773765 4.785176 3.907109 3.426005 7.118919 5.478101 3.449383 2.177139 7.605876 6.878304 2.176888 1.095585 9.891857 11.323909 12.432716 11.770181 13.762530 13.154871 14.097228 6.011510 7.926937 5.152091 4.354733 2.510297 7.584776 2.498732 0.000000 5.053127 3.928578 2.175411 2.124401 2.754197 5.012491 4.047277 5.041544 6.314639 6.319558 2.720304 5.032503 7.605387 7.625434 2.674346 4.018684 8.717749 8.723825 1.100358 2.213841 2.818094 3.467816 4.219275 4.671807 4.977414 5.209018 2.224828 6.041296 7.877519 7.920596 4.474883 9.716062 9.727151 0.000000 8.248998 5.759992 4.985921 2.412433 4.698198 7.541283 6.143674 6.446098 8.484437 7.919206 4.924111 5.609795 9.884713 8.907564 3.730245 4.202301 10.689413 10.253116 2.639454 2.150422 3.408456 1.093930 3.911701 2.186178 3.448756 7.804269 5.088942 6.202113 10.445816 8.763873 3.710375 11.773992 11.070271 3.722355 0.000000 9.642122 2.361520 3.854203 5.863727 2.606764 9.811739 8.899429 9.829387 11.179160 11.175952 7.520547 9.540329 12.442622 12.449601 7.119485 8.250894 13.597965 13.598578 4.740484 3.462349 2.162773 3.910556 1.092848 3.443256 2.186654 9.796052 6.917676 10.413009 12.613600 12.633890 8.203910 14.583546 14.586120 4.905836 5.003848 0.000000 10.512748 6.057608 6.154715 4.849448 5.386429 9.955596 8.608271 8.966791 10.971078 10.439962 7.327653 8.109087 12.367029 11.421058 6.222753 6.705993 13.203501 12.772415 4.664492 3.460395 3.903264 2.168757 3.433138 1.095061 2.182474 10.140774 7.316457 8.634544 12.882111 11.240923 6.113572 14.285344 13.578312 5.610995 2.521580 4.354133 0.000000 11.098500 4.777714 5.737965 6.162303 4.622971 10.913500 9.752036 10.404190 12.132714 11.850855 8.371194 9.789598 13.486275 12.987265 7.571508 8.392773 14.494220 14.264403 5.443161 3.966245 3.432502 3.441102 2.169651 2.187845 1.094456 10.985189 8.044031 10.482022 13.831605 12.968322 8.024823 15.542063 15.164153 6.057008 4.360258 2.523747 2.522395 0.000000 0.3821828 0.0785187 0.0660509 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 260 260 260 260 260 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15400 NPrTT= 79552 LenC2= 12181 LenP2D= 38331. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 277 RedAO= T EigKep= 3.31D-04 NBF= 277 NBsUse= 277 1.00D-06 EigRej= -1.00D+00 NBFU= 277 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 262 262 262 262 262 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1041.38482560313 -1041.47148832365 -0.086662720513 -1035.10393704661 6.367551277038 -1041.51844143871 -6.414504392099 -1040.56465843250 0.953783006206 -1041.78031878624 -1.215660353741 -1041.80224006964 -0.021921283396 -1041.80908662926 -0.006846559626 -1041.81446318771 -0.005376558447 -1041.81500378645 -0.000540598738 -1041.81504636647 -0.000042580017 -1041.81505333132 -0.000006964852 -1041.81505370765 -0.000000376337 -1041.81505380328 -0.000000095626 -1041.81505381511 -0.000000011825 -1041.81505381594 -0.000000000834 -1041.81505381608 -0.000000000136 -1041.81505381613 -0.000000000050 -1041.81505381612 0.000000000002 -1041.81505381615 -0.000000000029 -1041.81505381618 -0.000000000027 -1041.81505382 21 1.029141006485e+03 -6.149057001394e+03 2.214010756283e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=752254230. IVT= 252137 IEndB= 252137 NGot= 939524096 MDV= 198012204 LenX= 198012204 LenY= 197935034 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.39260951e-01 -1.67442962e+00 -1.15483026e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003854112 0.017027232 -0.016960451 0.058013794 0.069329979 0.029834502 -0.094191974 0.010234345 -0.014071338 -0.013492704 -0.009556422 -0.001580962 0.032130272 -0.063131572 -0.010603939 -0.001514811 -0.008251279 0.019161617 -0.010421552 -0.003989177 0.000975403 -0.008364347 0.016820629 -0.000530048 0.007964752 -0.007367710 0.001629360 0.013797245 0.011633384 0.000534899 0.007854496 0.002605758 0.000271003 0.003209373 -0.011681589 -0.001302359 -0.005515287 0.006598492 0.000996862 -0.007283179 -0.008367609 -0.000189694 0.019946851 0.003110808 0.001175019 -0.004239406 -0.009844694 0.001745592 -0.008885896 0.011248891 -0.000050724 -0.004584661 -0.013021136 -0.000164253 0.009429185 0.007817479 -0.003125478 -0.013139548 0.009261130 -0.001735656 0.012811842 -0.010718528 -0.003353156 -0.004184885 -0.008861956 0.000502075 0.004093602 0.015537617 0.003964494 0.004985084 -0.011359930 -0.001752823 0.010300445 -0.001220532 0.001059049 -0.000128900 -0.001094621 -0.006368086 0.002593005 0.001838325 0.000331576 -0.001903581 -0.004292462 -0.000081491 -0.000517719 0.004493208 -0.000256021 0.000047023 -0.005715928 0.000065791 0.003351764 -0.000693413 0.000695033 -0.004200423 0.001087617 -0.000023487 -0.003873155 -0.001996895 -0.000127650 -0.007551422 -0.005328309 0.000192085 -0.001711163 0.000688803 -0.000388062 -0.002171510 -0.001162684 -0.000318658 0.000880207 -0.001864826 -0.000509375 0.002613070 0.000187577 0.000359352 0.094191974 0.015830191 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1041.84036395721 -1041.84038465023 -0.000020693020 -1041.84038242679 0.000002223433 -1041.84038485576 -0.000002428967 -1041.84038488256 -0.000000026803 -1041.84038490433 -0.000000021767 -1041.84038490569 -0.000000001363 -1041.84038490585 -0.000000000157 -1041.84038490583 0.000000000021 -1041.84038490586 -0.000000000032 -1041.84038491 10 1.027949174423e+03 -6.080477967068e+03 2.180397957822e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=752254230. IVT= 252137 IEndB= 252137 NGot= 939524096 MDV= 198012204 LenX= 198012204 LenY= 197935034 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-1.46009 -0.05790 0.67791 2.16620 -0.39390 -0.94454 -0.06060 -0.02263 -1.85386 -1.18963 -0.01824 0.35286 0.34401 -0.02001 -0.05154 -0.04579 0.00393 -0.09383 -0.03628 -0.04230 0.00762 0.01616 -0.03768 -0.00764 -0.00385 -0.00939 -0.01093 0.06680 0.00353 -0.01462 0.00090 -0.03555 0.00550 0.00337 -0.05009 -0.00157 0.00011 0.03906 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.21645 0.77123 1.35000 1.12332 1.16450 0.56011 0.36562 0.38775 0.03232 0.02383 0.02520 1.13277 0.85882 0.99173 0.93220 1.09881 1.16326 1.02237 0.31358 0.33949 0.34569 1.13276 0.85883 0.98993 0.93503 0.91323 1.33266 1.04148 0.21037 0.43563 0.36163 1.15970 0.83034 0.87965 0.75679 0.95898 1.12745 0.84642 0.01327 0.21634 0.29037 1.15968 0.83047 0.89415 0.65476 0.94716 0.99912 0.95774 0.09360 0.17566 0.27346 1.17447 0.81390 0.71366 0.91722 0.89592 0.82481 0.83740 0.23591 0.14144 0.26967 1.17436 0.81369 0.75198 0.42383 0.92878 0.88074 0.78782 -0.14969 -0.17936 0.18168 1.17435 0.81371 0.75522 0.47071 0.90865 0.92343 0.77341 -0.06633 -0.14161 0.20016 1.17436 0.81375 0.75377 0.40742 0.90676 0.89956 0.78947 -0.11831 -0.15627 0.18368 1.17435 0.81372 0.75476 0.45163 0.91602 0.91327 0.77872 -0.07462 -0.12630 0.19932 1.17432 0.81389 0.74618 0.61167 0.92924 0.92473 0.77556 0.11160 0.18528 0.23193 1.17435 0.81403 0.74890 0.55431 0.92193 0.93112 0.76980 0.10129 0.12345 0.23977 1.17437 0.81400 0.75186 0.57296 0.91559 0.94327 0.75804 0.03421 0.18899 0.23008 1.17436 0.81403 0.75013 0.55499 0.91345 0.93564 0.76915 0.04836 0.19462 0.23931 1.17439 0.81404 0.76574 0.37020 0.84531 0.92948 0.80289 -0.01438 -0.12377 0.20782 1.17441 0.81400 0.75524 0.56747 0.92476 0.92506 0.75174 0.06380 0.16871 0.23056 1.17442 0.81415 0.75638 0.52817 0.93591 0.90599 0.75875 0.12711 -0.00002 0.23485 1.17443 0.81412 0.75705 0.52663 0.92993 0.91360 0.75403 0.08747 0.03323 0.23359 1.17441 0.81399 0.76876 0.55451 0.90227 0.92494 0.75130 0.01606 0.20617 0.21628 1.17438 0.81382 0.75650 0.47065 0.91495 0.91473 0.76683 -0.14146 -0.17937 0.20146 1.17439 0.81384 0.76192 0.41581 0.94252 0.77829 0.84639 -0.12104 -0.06672 0.22082 1.17439 0.81397 0.75665 0.57244 0.94305 0.93016 0.73384 0.06973 0.13973 0.21421 1.17438 0.81403 0.75651 0.56053 0.91536 0.95551 0.74381 0.09378 0.11748 0.21779 1.17443 0.81409 0.75838 0.53927 0.92153 0.94251 0.73515 -0.01357 0.12242 0.23293 1.17442 0.81414 0.75754 0.53425 0.94864 0.90729 0.74764 0.13226 -0.04029 0.23325 0.50649 0.16863 0.51175 0.21371 0.51519 0.23871 0.51402 0.22974 0.51552 0.24084 0.51240 0.23236 0.51508 0.25215 0.51533 0.25356 0.50950 0.22577 0.50823 0.19964 0.50668 0.20998 0.51415 0.24503 0.51371 0.24212 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Br O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.020335 -0.198718 -0.211556 -0.079306 0.014215 -0.824394 0.386180 0.188292 0.345803 0.199123 -0.504410 -0.378948 -0.383369 -0.394032 0.228265 -0.375742 -0.235717 -0.224072 -0.328687 0.307512 0.233776 -0.348170 -0.349169 -0.227130 -0.209136 0.324882 0.274540 0.246108 0.256249 0.243641 0.255239 0.232769 0.231108 0.264733 0.292132 0.283336 0.240818 0.244170 0.00000 -1.78150780e-01 -2.16163438e+00 4.92522998e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4528 -5.4943 1.2519 5.6533 -112.0510 -156.3124 -158.6609 -12.9677 -0.8857 7.0078 30.2904 -13.9709 -16.3195 -12.9677 -0.8857 7.0078 85.6144 -167.1346 60.3773 -31.6685 -138.7341 47.3962 27.8359 -15.1427 25.3749 -13.4239 -13095.8742 -2744.7631 -324.3670 -483.2551 65.5117 -204.8493 156.2816 -64.3720 111.5287 -3102.3180 -2961.5360 -509.0556 172.9004 29.2479 -6.8000 0 -1041.8403849 3.486E-9 2.118E-5 22.5201763,-10.3870295,-12.1331467,-9.6411721,-0.6584927,5.2101132 C01 [X(C20H13Br1N2O2)] -0.1781508 -2.1616344 0.492523 @ -0.000003622 -0.000030165 0.000028665 0.000015216 0.000039510 -0.000014385 -0.000005885 -0.000000336 0.000001661 -0.000032449 -0.000009237 0.000002920 0.000018689 -0.000008517 0.000002868 0.000012881 0.000086235 -0.000063296 0.000016141 -0.000010697 0.000009200 -0.000003646 0.000001676 0.000003209 -0.000016015 -0.000014933 0.000008184 0.000004489 0.000006676 0.000003894 -0.000023215 -0.000001948 0.000001852 -0.000005336 0.000004052 -0.000001226 0.000008760 0.000000529 -0.000002806 0.000003863 0.000001761 0.000003047 0.000020612 -0.000000239 0.000018012 0.000010742 -0.000000709 0.000000107 -0.000001033 0.000002179 -0.000001081 -0.000004485 0.000000695 0.000001118 0.000036100 -0.000007790 -0.000048786 -0.000016957 -0.000037636 0.000033318 -0.000072378 0.000035407 0.000001754 0.000068165 0.000008930 -0.000000310 0.000021588 -0.000079056 0.000001095 -0.000035927 -0.000038388 0.000001727 0.000022791 0.000044288 -0.000004189 -0.000003319 -0.000019015 0.000014728 0.000002481 0.000002816 -0.000006570 -0.000001504 -0.000003824 -0.000000665 -0.000002072 0.000006769 0.000000623 -0.000002126 -0.000003715 0.000000059 -0.000004738 -0.000001811 0.000000502 -0.000000924 0.000006912 0.000000667 -0.000000421 -0.000000120 -0.000000214 0.000002698 0.000003246 0.000008378 -0.000024552 0.000007951 -0.000003221 -0.000000650 0.000005520 -0.000001442 -0.000005070 -0.000002284 0.000004688 0.000001109 0.000005268 -0.000004084 380.1301999999997 AuxInfo=1/0/N:24,18,17,25,22,14,13,23,16,12,11,19,20,15,10,8,9,7,21,6,1,4,5,2,3/E:(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,24.1,25.1/rA:38BrO1O1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s3;s1;s6;s7;s6;s8s9;s7;s8;s9;s10;s4s11;s12s15;s13;s14s17;s4;s19;s5s20;s20;s21;s22;s23s24;s6;s11;s12;s13;s14;s16;s17;s18;s19;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000245104 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C20H13BrN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 380.1301999999997 0 1 AuxInfo=1/0/N:24,18,17,25,22,14,13,23,16,12,11,19,20,15,10,8,9,7,21,6,1,4,5,2,3/E:(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,24.1,25.1/rA:38BrO1O1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s3;s1;s6;s7;s6;s8s9;s7;s8;s9;s10;s4s11;s12s15;s13;s14s17;s4;s19;s5s20;s20;s21;s22;s23s24;s6;s11;s12;s13;s14;s16;s17;s18;s19;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17964.inp" -scrdir="/scratch/" chk=000245104-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000245104 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 79 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000034 0.123164 0.027824 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.570973e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1830.2904271532 277 647 277 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.1301999999997 AuxInfo=1/0/N:24,18,17,25,22,14,13,23,16,12,11,19,20,15,10,8,9,7,21,6,1,4,5,2,3/E:(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,24.1,25.1/rA:38BrO1O1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s3;s1;s6;s7;s6;s8s9;s7;s8;s9;s10;s4s11;s12s15;s13;s14s17;s4;s19;s5s20;s20;s21;s22;s23s24;s6;s11;s12;s13;s14;s16;s17;s18;s19;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.902037 0.000000 5.971593 2.275242 0.000000 5.889145 5.624337 4.041124 0.000000 7.095773 1.291675 1.294667 4.380887 0.000000 2.075706 8.437792 6.270836 5.138782 7.400388 0.000000 2.978860 7.799830 5.679716 3.762733 6.664462 1.515011 0.000000 3.960042 8.926380 6.889431 4.248470 7.761752 2.403104 1.430906 0.000000 2.980924 9.876200 7.733116 6.132629 8.822286 1.513379 2.387527 2.358481 0.000000 3.961282 10.117271 8.030175 5.704703 8.994161 2.403103 2.360777 1.475231 1.429651 0.000000 3.579200 6.533263 4.440223 2.517313 5.352725 2.631342 1.397988 2.468827 3.763057 3.693325 0.000000 5.158745 8.953292 7.069449 3.726833 7.752272 3.739156 2.460195 1.411372 3.745111 2.631294 2.866000 0.000000 3.590063 11.022490 8.881626 7.527602 10.020606 2.639941 3.770721 3.693867 1.404019 2.465915 5.121069 5.030500 0.000000 5.155996 11.464367 9.406536 6.832037 10.334354 3.740659 3.745700 2.627544 2.463506 1.410609 5.028796 3.337149 2.863851 0.000000 4.871991 6.553947 4.701035 1.417454 5.321533 3.893017 2.433831 2.834415 4.760880 4.287541 1.430665 2.472794 6.162877 5.433419 0.000000 5.523417 7.860558 6.101655 2.414209 6.641307 4.302686 2.805384 2.429121 4.733938 3.858714 2.467939 1.409552 6.105283 4.722916 1.425984 0.000000 4.869188 12.270562 10.142052 8.409512 11.238322 3.885812 4.752120 4.273019 2.426764 2.819229 6.147615 5.421863 1.417633 2.463638 7.002225 6.676898 0.000000 5.519267 12.466779 10.371169 8.107807 11.375541 4.307734 4.739851 3.860463 2.811610 2.431247 6.107328 4.728796 2.462316 1.415554 6.694129 6.094547 1.417505 0.000000 5.866332 4.315585 2.820643 1.313819 3.079847 5.510777 4.334070 5.113677 6.705032 6.505784 2.958541 4.823483 8.058146 7.736082 2.385914 3.606064 9.077178 8.934886 0.000000 7.242336 3.676529 2.914122 2.415260 2.556886 6.960980 5.800890 6.540599 8.175302 7.955343 4.417691 6.121479 9.525841 9.157507 3.740559 4.802989 10.548212 10.382991 1.480088 0.000000 7.751984 2.381181 2.398379 3.745235 1.486864 7.754954 6.768211 7.669124 9.080546 9.025639 5.382893 7.395223 10.375239 10.291312 4.962323 6.130986 11.491964 11.452011 2.581237 1.429864 0.000000 8.350490 4.797960 4.312407 2.815917 3.821515 7.850770 6.548138 7.046799 8.931001 8.511874 5.226545 6.362763 10.318034 9.594332 4.229535 4.961097 11.225039 10.900271 2.496189 1.425703 2.428496 0.000000 9.155688 2.737292 3.605711 4.902950 2.454175 9.159400 8.141214 8.984195 10.472683 10.369823 6.749909 8.605408 11.777575 11.606523 6.215310 7.282271 12.879026 12.799403 3.871032 2.488519 1.414888 2.818130 0.000000 9.661837 4.990080 5.079943 4.220825 4.291708 9.229272 7.947052 8.446554 10.331566 9.913593 6.613513 7.722935 11.715740 10.980855 5.633849 6.314979 12.629647 12.296054 3.804156 2.474975 2.808234 1.405334 2.440159 0.000000 10.026030 4.137882 4.800612 5.095030 3.760475 9.821807 8.660318 9.329233 11.040036 10.770573 7.278854 8.751070 12.393065 11.921282 6.497958 7.363281 13.404072 13.188101 4.348972 2.871791 2.440230 2.447215 1.406021 1.417876 0.000000 2.523344 8.389842 6.160167 5.451740 7.364701 1.100864 2.215330 3.229340 2.216028 3.230041 3.003694 4.489693 3.018874 4.496831 4.338480 4.915488 4.338804 4.930008 5.726190 7.104537 7.804800 8.044015 9.194391 9.385186 9.907780 0.000000 3.446806 5.728368 3.541853 2.798312 4.589166 2.919473 2.170046 3.461928 4.300617 4.528367 1.095743 3.961630 5.553011 5.914964 2.202849 3.466871 6.726985 6.875577 2.757603 4.131626 4.856009 5.167870 6.255065 6.488648 6.958514 3.005354 0.000000 6.026612 9.939163 8.114870 4.589473 8.741291 4.589559 3.460984 2.187485 4.286834 2.957100 3.960953 1.095031 5.420598 3.182258 3.461574 2.175437 5.534171 4.591013 5.753832 6.971438 8.293577 7.053644 9.443665 8.362563 9.476959 5.364932 5.056543 0.000000 3.454178 11.045769 8.919543 8.052986 10.114657 2.937618 4.317343 4.535183 2.178179 3.461950 5.562311 5.922302 1.095291 3.959005 6.750902 6.881497 2.188360 3.456416 8.439796 9.886070 10.614178 10.786619 12.024955 12.166482 12.741696 3.040633 5.797204 6.410449 0.000000 6.018719 11.822423 9.831047 6.878260 10.665744 4.589313 4.284349 2.950951 3.463310 2.187095 5.417714 3.179368 3.959322 1.095501 5.542296 4.582131 3.455240 2.183433 7.897730 9.258758 10.476900 9.541468 11.735514 10.895985 11.927820 5.371340 6.403640 2.672392 5.054475 0.000000 6.573313 8.111874 6.553537 2.574915 6.907123 5.396564 3.899050 3.432082 5.774707 4.795416 3.443461 2.186038 7.124460 5.489231 2.161421 1.094410 7.601168 6.894761 3.835425 4.774274 6.174610 4.620156 7.177055 5.878855 7.054507 5.990378 4.351764 2.523683 7.937609 5.163837 0.000000 5.586224 13.182445 11.055632 9.481304 12.181781 4.804076 5.790352 5.366788 3.421424 3.914427 7.178517 6.511413 2.179838 3.450417 8.078847 7.772034 1.095271 2.178304 10.116225 11.588506 12.496017 12.295108 13.891325 13.699255 14.450359 5.144799 7.697595 6.585420 2.518823 4.352183 8.692585 0.000000 6.567020 13.504646 11.425636 9.007520 12.405785 5.402192 5.773766 4.785177 3.907109 3.426005 7.118918 5.478102 3.449382 2.177139 7.605876 6.878304 2.176889 1.095584 9.891858 11.323909 12.432716 11.770181 13.762531 13.154871 14.097228 6.011511 7.926937 5.152091 4.354734 2.510298 7.584776 2.498733 0.000000 5.053127 3.928578 2.175411 2.124400 2.754197 5.012490 4.047277 5.041544 6.314639 6.319557 2.720304 5.032503 7.605387 7.625434 2.674346 4.018684 8.717749 8.723825 1.100358 2.213842 2.818094 3.467816 4.219276 4.671808 4.977414 5.209017 2.224828 6.041296 7.877519 7.920596 4.474883 9.716061 9.727151 0.000000 8.248998 5.759992 4.985921 2.412433 4.698198 7.541282 6.143674 6.446097 8.484437 7.919206 4.924111 5.609794 9.884713 8.907563 3.730244 4.202301 10.689413 10.253116 2.639453 2.150422 3.408456 1.093930 3.911701 2.186178 3.448756 7.804269 5.088942 6.202113 10.445816 8.763873 3.710375 11.773992 11.070271 3.722356 0.000000 9.642121 2.361519 3.854202 5.863726 2.606763 9.811738 8.899429 9.829387 11.179160 11.175952 7.520547 9.540328 12.442622 12.449600 7.119484 8.250893 13.597965 13.598578 4.740484 3.462349 2.162773 3.910556 1.092847 3.443256 2.186655 9.796052 6.917676 10.413009 12.613599 12.633889 8.203910 14.583546 14.586120 4.905836 5.003847 0.000000 10.512748 6.057608 6.154715 4.849448 5.386428 9.955595 8.608271 8.966791 10.971078 10.439962 7.327653 8.109087 12.367030 11.421058 6.222753 6.705993 13.203502 12.772415 4.664492 3.460396 3.903264 2.168757 3.433138 1.095061 2.182474 10.140774 7.316458 8.634545 12.882111 11.240923 6.113572 14.285343 13.578312 5.610996 2.521581 4.354134 0.000000 11.098500 4.777714 5.737965 6.162303 4.622970 10.913500 9.752036 10.404190 12.132715 11.850855 8.371194 9.789598 13.486276 12.987265 7.571508 8.392773 14.494221 14.264404 5.443161 3.966245 3.432502 3.441102 2.169651 2.187845 1.094455 10.985189 8.044032 10.482023 13.831606 12.968322 8.024823 15.542063 15.164153 6.057008 4.360258 2.523747 2.522395 0.000000 C20H13BrN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.1301999999997 AuxInfo=1/0/N:24,18,17,25,22,14,13,23,16,12,11,19,20,15,10,8,9,7,21,6,1,4,5,2,3/E:(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,24.1,25.1/rA:38BrO1O1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s3;s1;s6;s7;s6;s8s9;s7;s8;s9;s10;s4s11;s12s15;s13;s14s17;s4;s19;s5s20;s20;s21;s22;s23s24;s6;s11;s12;s13;s14;s16;s17;s18;s19;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3821828 0.0785187 0.0660509 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15400 NPrTT= 79552 LenC2= 12181 LenP2D= 38331. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 277 RedAO= T EigKep= 3.31D-04 NBF= 277 NBsUse= 277 1.00D-06 EigRej= -1.00D+00 NBFU= 277 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 262 262 262 262 262 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1041.40617647239 -1041.48870369857 -0.082527226176 -1031.02926323839 10.459440460182 -1041.41651620728 -10.387252968889 -1040.64231521527 0.774200992005 -1041.81277207285 -1.170456857578 -1041.81086343502 0.001908637828 -1041.82042789749 -0.009564462463 -1041.83970939554 -0.019281498051 -1041.84031656893 -0.000607173391 -1041.84036901093 -0.000052442001 -1041.84037960882 -0.000010597890 -1041.84038057782 -0.000000968997 -1041.84038098463 -0.000000406814 -1041.84038111232 -0.000000127688 -1041.84038119044 -0.000000078120 -1041.84038123247 -0.000000042035 -1041.84038123478 -0.000000002306 -1041.84038123511 -0.000000000329 -1041.84038123515 -0.000000000041 -1041.84038124 20 1.027949287887e+03 -6.080478345376e+03 2.180398249101e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=752254682. IVT= 252589 IEndB= 252589 NGot= 939524096 MDV= 198011752 LenX= 198011752 LenY= 197934582 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523435 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=752013695. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 115 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 2.67D+03 3.05D+01. AX will form 115 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 8.79D+02 9.78D+00. 114 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 2.29D+00 1.45D-01. 114 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 2.55D-03 4.78D-03. 102 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 7.01D-07 6.89D-05. 20 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 6.48D-11 9.91D-07. 3 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 8.32D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.46D-14 Solved reduced A of dimension 582 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 335.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 606.002 18.620 288.242 -9.780 10.612 111.827 1156.601 87.810 664.915 -42.099 33.704 198.860 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4109.800S 2018-01-22T23:27:48.000+01:00 -18.80557 -18.80511 -14.21645 -14.01977 -9.98611 -9.97467 -9.96062 -9.95853 -9.95606 -9.94264 -9.94032 -9.93997 -9.93444 -9.93359 -9.93304 -9.93103 -9.93077 -9.92538 -9.92481 -9.92275 -9.92265 -9.92232 -9.92208 -9.92086 -1.11417 -0.95797 -0.87572 -0.83190 -0.82214 -0.78253 -0.75616 -0.74660 -0.73144 -0.71504 -0.70025 -0.69162 -0.66983 -0.64983 -0.63081 -0.61355 -0.58801 -0.56205 -0.54854 -0.54265 -0.53758 -0.52368 -0.49400 -0.48323 -0.47828 -0.46963 -0.46048 -0.45550 -0.45011 -0.43263 -0.42803 -0.41368 -0.40990 -0.40708 -0.40607 -0.40140 -0.39653 -0.38568 -0.37540 -0.37188 -0.35663 -0.35134 -0.34719 -0.33840 -0.33507 -0.33003 -0.31809 -0.31359 -0.31152 -0.27942 -0.27373 -0.26634 -0.26171 -0.25484 -0.24695 -0.24287 -0.24183 -0.23892 -0.23320 -0.22510 -0.20054 -0.14552 -0.11220 -0.10054 -0.06924 -0.05718 -0.04522 -0.03104 -0.02057 0.00265 0.04184 0.04342 0.05016 0.05640 0.07904 0.08190 0.08792 0.09388 0.09934 0.11196 0.11377 0.11886 0.11951 0.12131 0.12419 0.12606 0.13765 0.14168 0.14823 0.15410 0.15813 0.16644 0.17157 0.18408 0.18784 0.19263 0.19601 0.20940 0.21594 0.21934 0.22414 0.23098 0.23534 0.24246 0.24544 0.25433 0.25946 0.26560 0.26915 0.27803 0.28297 0.28666 0.29412 0.29996 0.30425 0.30938 0.31293 0.31774 0.32149 0.32713 0.33165 0.33410 0.33887 0.34337 0.34667 0.34769 0.35151 0.35506 0.36081 0.36543 0.37090 0.37305 0.37645 0.37724 0.38072 0.38235 0.38841 0.39586 0.40127 0.40615 0.41224 0.41518 0.41929 0.42561 0.42740 0.43605 0.44136 0.44284 0.44877 0.45339 0.46529 0.47345 0.48255 0.49544 0.50186 0.50531 0.51367 0.51825 0.52627 0.53006 0.53941 0.54520 0.55975 0.56130 0.57021 0.58124 0.58856 0.59431 0.59811 0.60484 0.61391 0.62179 0.63046 0.63865 0.64142 0.65671 0.67265 0.67982 0.68663 0.69837 0.71362 0.72217 0.74683 0.74882 0.77298 0.78854 0.81217 0.82118 0.84057 0.85953 0.88374 0.90736 0.91561 0.92058 0.92884 0.94991 0.95649 0.96829 0.97584 0.98135 0.98973 0.99446 0.99965 1.00570 1.02163 1.07430 1.09980 1.12638 1.13165 1.14481 1.15162 1.16926 1.18306 1.19412 1.21706 1.21979 1.26075 1.28253 1.30550 1.32915 1.34404 1.36394 1.42834 1.45336 1.45582 1.51495 1.54087 1.72139 6.50505 22.24744 22.29636 22.43676 22.50080 22.50793 22.54779 22.56313 22.58136 22.59711 22.60339 22.62335 22.64537 22.65183 22.66700 22.69213 22.71940 22.73128 22.74540 22.77773 22.80219 31.33093 31.54353 41.44417 41.53982 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Br O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.020294 -0.198701 -0.211551 -0.079257 0.014167 -0.824504 0.386225 0.188204 0.345892 0.199160 -0.504320 -0.378831 -0.383554 -0.393985 0.228159 -0.375730 -0.235648 -0.224133 -0.328769 0.307560 0.233856 -0.348098 -0.349271 -0.227155 -0.209149 0.324882 0.274537 0.246090 0.256281 0.243647 0.255225 0.232738 0.231139 0.264737 0.292095 0.283351 0.240830 0.244175 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Br O O N N C C C C C C C C C C C C C C C C C C C C -0.020294 -0.198701 -0.211551 -0.079257 0.014167 -0.499622 0.386225 0.188204 0.345892 0.199160 -0.229783 -0.132740 -0.127273 -0.150338 0.228159 -0.120505 -0.002910 0.007006 -0.064032 0.307560 0.233856 -0.056003 -0.065920 0.013674 0.035026 0.00000 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